Molecular Mechanics Calculations of Inclusion Complexes of Phenol and Benzoic Acid With B-Cyclodextrin Using Mm and Amber Force Fields

Musa I. El-Barghouthi* and Yahya S. Al-Degs

Department of Chemistry, The Hashemite University P.O. Box 150459, Zarqa 13115 (Jordan)

In the present work, molecular mechanics calculations using MM and Amber force fields were conducted to study the complexation of phenol and benzoic acid with b-cyclodextrin in vacuum. Results prove that the examined computational methods gave similar results concerning structures of the inclusion complexes and binding energies exist between guest and hosts.

Molecular mechanics; MM force field; Amber force field; b-Cyclodextrin; Inclusion complexes